FMO DATABASE

FMODB ID: 2J2NR

Calculation Name: 2YX2-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2YX2

Chain ID: A

ChEMBL ID:

UniProt ID: Q9A0M7

Base Structure: X-ray

Registration Date: 2023-06-21

Reference: C. Watanabe, N. Tani, K. Kamisaka, T. Honma et al., Interaction energy analysis of Apo structure dataset on FMODB, To be published.

DOI:

IFIE MAP

IFIE Diagram

Modeling method

Optimization	MOE:Amber10:EHT
Restraint	OptHSide
Protonation	MOE:Protonate 3D
Complement	MOE:Structure Preparation
Water	No
Procedure	Auto-FMO protocol ver. 2.20220422

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	332
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2800249.64133
FMO2-HF: Nuclear repulsion	2675737.384669
FMO2-HF: Total energy	-124512.256661
FMO2-MP2: Total energy	-124877.782707

3D Structure

Snapshot

Ligand structure

Ligand Interaction

Ligand binding energy

IFIE [kcal/mol]	PIEDA [kcal/mol]				Charge transfer value [e]
IFIE SUMIFIE SUM at MP2 level.	ESElectro static interaction energy.	EXExchange-repulsion energy.	CT+mixCharge transfer and mixing terms energy.	DI(MP2)Dispersion energy.	q(I=>J)Charge transfer value from I to J fragments.
N/A	N/A	N/A	N/A	N/A	N/A

Interactive mode: IFIE and PIEDA for fragment #1(A:7:LEU)

Summations of interaction energy for fragment #1(A:7:LEU)

IFIE [kcal/mol]	PIEDA [kcal/mol]				Charge transfer value [e]
IFIE SUMIFIE SUM at MP2 level.	ESElectro static interaction energy.	EXExchange-repulsion energy.	CT+mixCharge transfer and mixing terms energy.	DI(MP2)Dispersion energy.	q(I=>J)Charge transfer value from I to J fragments.
-0.959	0.959	0.246	-0.655	-1.509	0.003

Interaction energy analysis for fragmet #1(A:7:LEU)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.015 / q_NPA : -0.006

Distance from base fragment(s) [Å]

Dist

Interaction energy by IFIE and PIEDA
[kcal/mol]

| Total | > | ES | > | EX | >
| CT+mix | > | DI(MP2) | >

Fragment charge [e]

FCHARGE q_Mulliken
q_NPA q(I=>J)

Residue

Res # RES

Sort

Graph Options

X Axis Label
Y Axis Max Y Axis Min
Display ES EX CT+mix DI(MP2)

frag_NumFragment number.	ChainChain species.	Res #Residue number.	RES3-letter code of amino acid residue, ligand and solvent molecule.	FCHARGEFormal charge [e].	q_MullikenFragment charge evaluated by Mulliken charge [e].	q_NPAFragment charge evaluated by natural population analysis(NPA) charge [e].	DISTDistance from Ligand [Å].	TotalIFIE at MP2 level [kcal/mol].	ESElectro static interaction energy by PIEDA [kcal/mol].	EXExchange-repulsion energy by PIEDA [kcal/mol].	CT+mixCharge transfer and mixing terms energy by PIEDA [kcal/mol].	DI(MP2)Dispersion energy by PIEDA [kcal/mol].	q(I=>J)Charge transfer value from I to J fragmens [e].
3	A	9	VAL	0	0.022	0.005	2.881	-0.615	1.235	0.247	-0.647	-1.451	0.003
4	A	10	GLN	0	-0.015	-0.002	4.785	-0.034	0.034	-0.001	-0.008	-0.058	0.000
5	A	11	PHE	0	0.055	0.027	8.413	0.017	0.017	0.000	0.000	0.000	0.000
6	A	12	LYS	1	0.891	0.932	11.014	0.160	0.160	0.000	0.000	0.000	0.000
7	A	13	ARG	1	0.902	0.935	12.537	-0.089	-0.089	0.000	0.000	0.000	0.000
8	A	14	MET	0	-0.005	0.020	16.595	0.024	0.024	0.000	0.000	0.000	0.000
9	A	15	LYS	1	0.874	0.932	20.244	-0.012	-0.012	0.000	0.000	0.000	0.000
10	A	16	ALA	0	0.033	0.021	23.322	-0.003	-0.003	0.000	0.000	0.000	0.000
11	A	17	ALA	0	-0.010	-0.020	24.729	-0.001	-0.001	0.000	0.000	0.000	0.000
12	A	18	GLU	-1	-0.880	-0.951	23.793	0.010	0.010	0.000	0.000	0.000	0.000
13	A	19	TRP	0	0.020	-0.025	17.284	0.000	0.000	0.000	0.000	0.000	0.000
14	A	20	ALA	0	-0.060	-0.021	24.052	-0.002	-0.002	0.000	0.000	0.000	0.000
15	A	21	ARG	1	0.884	0.953	27.413	0.014	0.014	0.000	0.000	0.000	0.000
16	A	22	SER	0	0.007	0.012	23.407	0.004	0.004	0.000	0.000	0.000	0.000
17	A	23	ASP	-1	-0.947	-0.984	25.376	-0.030	-0.030	0.000	0.000	0.000	0.000
18	A	24	VAL	0	-0.009	-0.015	19.001	-0.004	-0.004	0.000	0.000	0.000	0.000
19	A	25	ILE	0	-0.035	-0.005	21.396	-0.006	-0.006	0.000	0.000	0.000	0.000
20	A	26	LEU	0	-0.077	-0.020	15.780	0.001	0.001	0.000	0.000	0.000	0.000
21	A	27	LEU	0	0.022	-0.007	13.803	0.001	0.001	0.000	0.000	0.000	0.000
22	A	28	GLU	-1	-0.906	-0.954	16.972	-0.202	-0.202	0.000	0.000	0.000	0.000
23	A	29	SER	0	-0.073	-0.043	14.158	-0.048	-0.048	0.000	0.000	0.000	0.000
24	A	30	GLU	-1	-0.821	-0.875	12.226	-0.196	-0.196	0.000	0.000	0.000	0.000
25	A	31	ILE	0	-0.010	-0.012	11.558	0.032	0.032	0.000	0.000	0.000	0.000
26	A	32	GLY	0	0.002	0.001	13.521	0.015	0.015	0.000	0.000	0.000	0.000
27	A	33	PHE	0	-0.022	-0.024	14.580	-0.004	-0.004	0.000	0.000	0.000	0.000
28	A	34	GLU	-1	-0.709	-0.838	16.588	-0.061	-0.061	0.000	0.000	0.000	0.000
29	A	35	THR	0	-0.029	-0.029	17.704	0.004	0.004	0.000	0.000	0.000	0.000
30	A	36	ASP	-1	-0.788	-0.871	19.829	-0.023	-0.023	0.000	0.000	0.000	0.000
31	A	37	THR	0	-0.034	-0.033	22.466	0.000	0.000	0.000	0.000	0.000	0.000
32	A	38	GLY	0	-0.037	-0.011	19.162	-0.004	-0.004	0.000	0.000	0.000	0.000
33	A	39	PHE	0	-0.040	-0.010	18.923	-0.025	-0.025	0.000	0.000	0.000	0.000
34	A	40	ALA	0	-0.002	-0.004	16.131	0.002	0.002	0.000	0.000	0.000	0.000
35	A	41	ARG	1	0.826	0.908	17.804	0.106	0.106	0.000	0.000	0.000	0.000
36	A	42	ALA	0	0.012	0.005	16.569	-0.016	-0.016	0.000	0.000	0.000	0.000
37	A	43	GLY	0	0.045	0.021	17.172	0.020	0.020	0.000	0.000	0.000	0.000
38	A	44	ASP	-1	-0.783	-0.887	19.020	-0.139	-0.139	0.000	0.000	0.000	0.000
39	A	45	GLY	0	-0.019	-0.003	20.489	0.003	0.003	0.000	0.000	0.000	0.000
40	A	46	HIS	1	0.800	0.877	21.398	0.121	0.121	0.000	0.000	0.000	0.000
41	A	47	ASN	0	-0.007	0.013	24.733	0.013	0.013	0.000	0.000	0.000	0.000
42	A	48	ARG	1	0.999	1.006	23.815	0.043	0.043	0.000	0.000	0.000	0.000
43	A	49	PHE	0	0.050	0.011	18.757	-0.003	-0.003	0.000	0.000	0.000	0.000
44	A	50	SER	0	-0.044	-0.032	23.508	-0.007	-0.007	0.000	0.000	0.000	0.000
45	A	51	ASP	-1	-0.922	-0.961	26.434	-0.065	-0.065	0.000	0.000	0.000	0.000
46	A	52	LEU	0	-0.060	0.007	20.512	-0.005	-0.005	0.000	0.000	0.000	0.000
47	A	53	GLY	0	0.034	0.012	24.025	0.010	0.010	0.000	0.000	0.000	0.000
48	A	54	TYR	0	-0.052	-0.041	22.019	-0.009	-0.009	0.000	0.000	0.000	0.000
49	A	55	ILE	0	-0.035	-0.008	16.306	-0.001	-0.001	0.000	0.000	0.000	0.000
50	A	56	SER	0	0.004	0.004	19.944	-0.019	-0.019	0.000	0.000	0.000	0.000
51	A	57	PRO	0	-0.015	-0.015	22.438	0.013	0.013	0.000	0.000	0.000	0.000
52	A	58	LEU	0	-0.005	0.005	26.236	0.003	0.003	0.000	0.000	0.000	0.000
53	A	59	ASP	-1	-0.799	-0.884	29.097	-0.084	-0.084	0.000	0.000	0.000	0.000
54	A	60	TYR	0	0.072	0.024	31.918	-0.003	-0.003	0.000	0.000	0.000	0.000
55	A	61	ASN	0	-0.005	-0.044	34.598	0.004	0.004	0.000	0.000	0.000	0.000
56	A	62	LEU	0	-0.031	-0.010	29.000	-0.001	-0.001	0.000	0.000	0.000	0.000
57	A	63	LEU	0	-0.040	0.006	30.355	-0.005	-0.005	0.000	0.000	0.000	0.000
58	A	64	THR	0	0.030	0.013	30.396	0.000	0.000	0.000	0.000	0.000	0.000
59	A	65	ASN	0	-0.041	-0.030	32.946	-0.002	-0.002	0.000	0.000	0.000	0.000
60	A	66	LYS	1	0.819	0.937	34.796	0.088	0.088	0.000	0.000	0.000	0.000
61	A	67	PRO	0	0.025	0.014	37.632	0.002	0.002	0.000	0.000	0.000	0.000
62	A	68	ASN	0	0.015	-0.007	40.973	-0.002	-0.002	0.000	0.000	0.000	0.000
63	A	69	ILE	0	-0.013	-0.017	42.065	0.003	0.003	0.000	0.000	0.000	0.000
64	A	70	ASP	-1	-0.860	-0.925	44.908	-0.049	-0.049	0.000	0.000	0.000	0.000
65	A	71	GLY	0	-0.074	-0.027	47.435	0.002	0.002	0.000	0.000	0.000	0.000
66	A	72	LEU	0	-0.076	-0.027	45.885	0.003	0.003	0.000	0.000	0.000	0.000
67	A	73	ALA	0	0.029	0.023	50.080	0.000	0.000	0.000	0.000	0.000	0.000
68	A	74	THR	0	0.056	0.023	51.195	0.001	0.001	0.000	0.000	0.000	0.000
69	A	75	LYS	1	0.992	0.985	52.023	0.030	0.030	0.000	0.000	0.000	0.000
70	A	76	VAL	0	0.033	0.023	55.340	0.001	0.001	0.000	0.000	0.000	0.000
71	A	77	GLU	-1	-0.815	-0.894	55.585	-0.031	-0.031	0.000	0.000	0.000	0.000
72	A	78	THR	0	-0.014	-0.026	56.533	0.001	0.001	0.000	0.000	0.000	0.000
73	A	79	ALA	0	0.018	0.008	59.175	0.001	0.001	0.000	0.000	0.000	0.000
74	A	80	GLN	0	-0.012	-0.009	60.020	0.001	0.001	0.000	0.000	0.000	0.000
75	A	81	LYS	1	0.858	0.916	58.234	0.030	0.030	0.000	0.000	0.000	0.000
76	A	82	LEU	0	-0.040	-0.037	61.677	0.001	0.001	0.000	0.000	0.000	0.000
77	A	83	GLN	0	0.011	0.025	65.076	0.001	0.001	0.000	0.000	0.000	0.000
78	A	84	GLN	0	-0.051	-0.024	66.470	0.000	0.000	0.000	0.000	0.000	0.000
79	A	85	LYS	1	0.851	0.931	66.815	0.021	0.021	0.000	0.000	0.000	0.000
80	A	86	ALA	0	0.035	0.021	70.036	0.000	0.000	0.000	0.000	0.000	0.000
81	A	87	ASP	-1	-0.873	-0.924	70.413	-0.016	-0.016	0.000	0.000	0.000	0.000
82	A	88	LYS	1	0.897	0.916	70.093	0.015	0.015	0.000	0.000	0.000	0.000
83	A	89	GLU	-1	-0.908	-0.947	74.363	-0.012	-0.012	0.000	0.000	0.000	0.000
84	A	90	THR	0	-0.055	-0.014	75.789	0.000	0.000	0.000	0.000	0.000	0.000
85	A	91	VAL	0	-0.013	-0.010	77.039	0.000	0.000	0.000	0.000	0.000	0.000
86	A	92	TYR	0	-0.005	0.024	79.246	0.000	0.000	0.000	0.000	0.000	0.000
87	A	93	THR	0	-0.012	-0.044	78.229	0.000	0.000	0.000	0.000	0.000	0.000
88	A	94	LYS	1	0.985	0.970	79.475	0.014	0.014	0.000	0.000	0.000	0.000
89	A	95	ALA	0	-0.010	0.007	82.346	0.000	0.000	0.000	0.000	0.000	0.000
90	A	96	GLU	-1	-0.759	-0.858	81.627	-0.011	-0.011	0.000	0.000	0.000	0.000
91	A	97	SER	0	-0.020	-0.017	83.974	0.000	0.000	0.000	0.000	0.000	0.000
92	A	98	LYS	1	0.827	0.905	86.505	0.010	0.010	0.000	0.000	0.000	0.000
93	A	99	GLN	0	0.046	0.025	87.944	0.000	0.000	0.000	0.000	0.000	0.000
94	A	100	GLU	-1	-0.786	-0.873	89.449	-0.009	-0.009	0.000	0.000	0.000	0.000
95	A	101	LEU	0	-0.024	-0.029	89.237	0.000	0.000	0.000	0.000	0.000	0.000
96	A	102	ASP	-1	-0.859	-0.925	92.255	-0.009	-0.009	0.000	0.000	0.000	0.000
97	A	103	LYS	1	0.779	0.893	91.741	0.009	0.009	0.000	0.000	0.000	0.000
98	A	104	LYS	1	0.821	0.917	93.729	0.009	0.009	0.000	0.000	0.000	0.000
99	A	105	LEU	0	-0.006	0.012	97.779	0.000	0.000	0.000	0.000	0.000	0.000
100	A	106	ASN	0	-0.001	-0.001	97.339	0.000	0.000	0.000	0.000	0.000	0.000
101	A	107	LEU	0	0.058	0.014	100.042	0.000	0.000	0.000	0.000	0.000	0.000
102	A	108	LYS	1	0.914	0.949	98.286	0.010	0.010	0.000	0.000	0.000	0.000
103	A	109	GLY	0	0.034	0.033	102.793	0.000	0.000	0.000	0.000	0.000	0.000
104	A	110	GLY	0	-0.017	-0.025	102.572	0.000	0.000	0.000	0.000	0.000	0.000
105	A	111	VAL	0	0.006	0.009	103.847	0.000	0.000	0.000	0.000	0.000	0.000
106	A	112	MET	0	-0.014	0.007	104.543	0.000	0.000	0.000	0.000	0.000	0.000
107	A	113	THR	0	0.037	0.011	103.690	0.000	0.000	0.000	0.000	0.000	0.000
108	A	114	GLY	0	0.034	0.018	106.633	0.000	0.000	0.000	0.000	0.000	0.000
109	A	115	GLN	0	0.001	-0.002	107.511	0.000	0.000	0.000	0.000	0.000	0.000
110	A	116	LEU	0	0.055	0.038	106.814	0.000	0.000	0.000	0.000	0.000	0.000
111	A	117	LYS	1	0.878	0.938	108.921	0.006	0.006	0.000	0.000	0.000	0.000
112	A	118	PHE	0	0.059	0.020	109.533	0.000	0.000	0.000	0.000	0.000	0.000
113	A	119	LYS	1	0.941	0.959	110.301	0.007	0.007	0.000	0.000	0.000	0.000
114	A	120	PRO	0	0.003	-0.007	110.372	0.000	0.000	0.000	0.000	0.000	0.000
115	A	121	ALA	0	0.014	0.008	108.468	0.000	0.000	0.000	0.000	0.000	0.000
116	A	122	ALA	0	-0.043	-0.028	110.550	0.000	0.000	0.000	0.000	0.000	0.000
117	A	123	THR	0	0.049	0.038	109.331	0.000	0.000	0.000	0.000	0.000	0.000
118	A	124	VAL	0	0.048	0.008	111.923	0.000	0.000	0.000	0.000	0.000	0.000
119	A	125	ALA	0	-0.066	-0.036	114.304	0.000	0.000	0.000	0.000	0.000	0.000
120	A	126	TYR	0	-0.015	0.002	115.142	0.000	0.000	0.000	0.000	0.000	0.000
121	A	127	SER	0	0.061	0.030	117.566	0.000	0.000	0.000	0.000	0.000	0.000
122	A	128	SER	0	0.001	-0.004	120.104	0.000	0.000	0.000	0.000	0.000	0.000
123	A	129	SER	0	0.034	0.014	119.597	0.000	0.000	0.000	0.000	0.000	0.000
124	A	130	THR	0	-0.009	-0.005	114.721	0.000	0.000	0.000	0.000	0.000	0.000
125	A	131	GLY	0	0.021	0.036	115.375	0.000	0.000	0.000	0.000	0.000	0.000
126	A	132	GLY	0	0.006	0.009	116.729	0.000	0.000	0.000	0.000	0.000	0.000
127	A	133	ALA	0	-0.053	-0.030	113.106	0.000	0.000	0.000	0.000	0.000	0.000
128	A	134	VAL	0	-0.003	-0.001	112.288	0.000	0.000	0.000	0.000	0.000	0.000
129	A	135	ASN	0	-0.075	-0.033	113.319	0.000	0.000	0.000	0.000	0.000	0.000
130	A	136	ILE	0	0.008	-0.009	113.663	0.000	0.000	0.000	0.000	0.000	0.000
131	A	137	ASP	-1	-0.804	-0.866	114.894	-0.007	-0.007	0.000	0.000	0.000	0.000
132	A	138	LEU	0	-0.051	-0.039	115.339	0.000	0.000	0.000	0.000	0.000	0.000
133	A	139	SER	0	-0.002	-0.032	117.511	0.000	0.000	0.000	0.000	0.000	0.000
134	A	140	SER	0	-0.063	-0.023	114.319	0.000	0.000	0.000	0.000	0.000	0.000
135	A	141	THR	0	-0.038	-0.020	114.482	0.000	0.000	0.000	0.000	0.000	0.000
136	A	142	ARG	1	0.973	0.980	116.655	0.007	0.007	0.000	0.000	0.000	0.000
137	A	143	GLY	0	-0.006	0.020	117.052	0.000	0.000	0.000	0.000	0.000	0.000
138	A	144	ALA	0	0.009	0.002	118.089	0.000	0.000	0.000	0.000	0.000	0.000
139	A	145	GLY	0	0.028	0.017	117.435	0.000	0.000	0.000	0.000	0.000	0.000
140	A	146	VAL	0	-0.018	-0.019	116.792	0.000	0.000	0.000	0.000	0.000	0.000
141	A	147	VAL	0	-0.020	-0.006	117.532	0.000	0.000	0.000	0.000	0.000	0.000
142	A	148	VAL	0	-0.010	-0.005	117.844	0.000	0.000	0.000	0.000	0.000	0.000
143	A	149	TYR	0	-0.037	-0.021	115.832	0.000	0.000	0.000	0.000	0.000	0.000
144	A	150	SER	0	0.011	-0.022	119.636	0.000	0.000	0.000	0.000	0.000	0.000
145	A	151	ASP	-1	-0.926	-0.950	120.519	-0.005	-0.005	0.000	0.000	0.000	0.000
146	A	152	ASN	0	-0.037	-0.004	120.190	0.000	0.000	0.000	0.000	0.000	0.000
147	A	153	ASP	-1	-0.891	-0.940	121.846	-0.004	-0.004	0.000	0.000	0.000	0.000
148	A	154	THR	0	-0.068	-0.038	123.877	0.000	0.000	0.000	0.000	0.000	0.000
149	A	155	SER	0	-0.041	-0.028	122.327	0.000	0.000	0.000	0.000	0.000	0.000
150	A	156	ASP	-1	-0.867	-0.927	121.456	-0.004	-0.004	0.000	0.000	0.000	0.000
151	A	157	GLY	0	-0.069	-0.031	122.317	0.000	0.000	0.000	0.000	0.000	0.000
152	A	158	PRO	0	-0.049	-0.018	123.304	0.000	0.000	0.000	0.000	0.000	0.000
153	A	159	LEU	0	0.046	0.020	122.076	0.000	0.000	0.000	0.000	0.000	0.000
154	A	160	MET	0	-0.009	-0.011	121.411	0.000	0.000	0.000	0.000	0.000	0.000
155	A	161	SER	0	0.006	0.002	122.686	0.000	0.000	0.000	0.000	0.000	0.000
156	A	162	LEU	0	-0.033	-0.007	123.063	0.000	0.000	0.000	0.000	0.000	0.000
157	A	163	ARG	1	0.974	0.985	121.941	0.005	0.005	0.000	0.000	0.000	0.000
158	A	164	THR	0	0.050	0.025	124.892	0.000	0.000	0.000	0.000	0.000	0.000
159	A	165	GLY	0	-0.068	-0.040	126.023	0.000	0.000	0.000	0.000	0.000	0.000
160	A	166	LYS	1	0.927	0.961	125.962	0.005	0.005	0.000	0.000	0.000	0.000
161	A	167	GLU	-1	-0.820	-0.912	128.984	-0.005	-0.005	0.000	0.000	0.000	0.000
162	A	168	THR	0	-0.028	-0.006	129.435	0.000	0.000	0.000	0.000	0.000	0.000
163	A	169	PHE	0	-0.083	-0.048	124.572	0.000	0.000	0.000	0.000	0.000	0.000
164	A	170	ASN	0	0.035	0.016	128.243	0.000	0.000	0.000	0.000	0.000	0.000
165	A	171	GLN	0	-0.009	0.008	126.107	0.000	0.000	0.000	0.000	0.000	0.000
166	A	172	SER	0	0.008	0.003	129.192	0.000	0.000	0.000	0.000	0.000	0.000
167	A	173	ALA	0	-0.004	0.003	127.314	0.000	0.000	0.000	0.000	0.000	0.000
168	A	174	LEU	0	0.015	-0.007	126.270	0.000	0.000	0.000	0.000	0.000	0.000
169	A	175	PHE	0	-0.005	-0.001	127.360	0.000	0.000	0.000	0.000	0.000	0.000
170	A	176	VAL	0	-0.008	-0.009	127.792	0.000	0.000	0.000	0.000	0.000	0.000
171	A	177	ASP	-1	-0.831	-0.897	128.638	-0.006	-0.006	0.000	0.000	0.000	0.000
172	A	178	TYR	0	-0.049	-0.052	129.087	0.000	0.000	0.000	0.000	0.000	0.000
173	A	179	LYS	1	0.844	0.916	129.418	0.006	0.006	0.000	0.000	0.000	0.000
174	A	180	GLY	0	0.033	0.014	130.199	0.000	0.000	0.000	0.000	0.000	0.000
175	A	181	THR	0	-0.014	-0.011	131.984	0.000	0.000	0.000	0.000	0.000	0.000
176	A	182	THR	0	0.035	0.026	131.082	0.000	0.000	0.000	0.000	0.000	0.000
177	A	183	ASN	0	-0.023	-0.003	134.155	0.000	0.000	0.000	0.000	0.000	0.000
178	A	184	ALA	0	-0.010	0.009	131.995	0.000	0.000	0.000	0.000	0.000	0.000
179	A	185	VAL	0	0.025	0.004	130.920	0.000	0.000	0.000	0.000	0.000	0.000
180	A	186	ASN	0	-0.011	-0.003	131.806	0.000	0.000	0.000	0.000	0.000	0.000
181	A	187	ILE	0	0.013	0.006	132.017	0.000	0.000	0.000	0.000	0.000	0.000
182	A	188	ALA	0	-0.026	-0.005	132.847	0.000	0.000	0.000	0.000	0.000	0.000
183	A	189	MET	0	0.009	0.012	133.317	0.000	0.000	0.000	0.000	0.000	0.000
184	A	190	ARG	1	0.954	0.961	130.331	0.005	0.005	0.000	0.000	0.000	0.000
185	A	191	GLN	0	-0.007	-0.007	135.958	0.000	0.000	0.000	0.000	0.000	0.000
186	A	192	PRO	0	0.027	0.026	136.021	0.000	0.000	0.000	0.000	0.000	0.000
187	A	193	THR	0	0.014	0.018	133.825	0.000	0.000	0.000	0.000	0.000	0.000
188	A	194	THR	0	0.029	0.005	134.274	0.000	0.000	0.000	0.000	0.000	0.000
189	A	195	PRO	0	-0.033	-0.001	136.461	0.000	0.000	0.000	0.000	0.000	0.000
190	A	196	ASN	0	0.048	0.011	136.366	0.000	0.000	0.000	0.000	0.000	0.000
191	A	197	PHE	0	0.006	0.001	138.366	0.000	0.000	0.000	0.000	0.000	0.000
192	A	198	SER	0	-0.036	-0.026	137.321	0.000	0.000	0.000	0.000	0.000	0.000
193	A	199	SER	0	0.009	0.005	138.725	0.000	0.000	0.000	0.000	0.000	0.000
194	A	200	ALA	0	0.022	0.014	136.151	0.000	0.000	0.000	0.000	0.000	0.000
195	A	201	LEU	0	-0.006	-0.010	135.310	0.000	0.000	0.000	0.000	0.000	0.000
196	A	202	ASN	0	-0.045	-0.021	136.722	0.000	0.000	0.000	0.000	0.000	0.000
197	A	203	ILE	0	0.037	0.016	137.043	0.000	0.000	0.000	0.000	0.000	0.000
198	A	204	THR	0	0.006	0.011	138.248	0.000	0.000	0.000	0.000	0.000	0.000
199	A	205	SER	0	0.007	-0.006	138.685	0.000	0.000	0.000	0.000	0.000	0.000
200	A	206	GLY	0	0.011	0.006	140.165	0.000	0.000	0.000	0.000	0.000	0.000
201	A	207	ASN	0	-0.017	-0.010	140.263	0.000	0.000	0.000	0.000	0.000	0.000
202	A	208	GLU	-1	-0.931	-0.966	142.243	-0.004	-0.004	0.000	0.000	0.000	0.000
203	A	209	ASN	0	-0.028	-0.017	143.838	0.000	0.000	0.000	0.000	0.000	0.000
204	A	210	GLY	0	-0.009	-0.003	143.110	0.000	0.000	0.000	0.000	0.000	0.000
205	A	211	SER	0	-0.020	-0.006	144.166	0.000	0.000	0.000	0.000	0.000	0.000
206	A	212	ALA	0	-0.013	0.002	141.915	0.000	0.000	0.000	0.000	0.000	0.000
207	A	213	MET	0	0.015	0.006	140.246	0.000	0.000	0.000	0.000	0.000	0.000
208	A	214	GLN	0	-0.026	-0.014	141.616	0.000	0.000	0.000	0.000	0.000	0.000
209	A	215	LEU	0	0.001	-0.001	141.798	0.000	0.000	0.000	0.000	0.000	0.000
210	A	216	ARG	1	0.952	0.975	142.991	0.005	0.005	0.000	0.000	0.000	0.000
211	A	217	GLY	0	0.028	0.015	143.142	0.000	0.000	0.000	0.000	0.000	0.000
212	A	218	SER	0	-0.054	-0.032	145.096	0.000	0.000	0.000	0.000	0.000	0.000
213	A	219	GLU	-1	-0.829	-0.889	145.239	-0.005	-0.005	0.000	0.000	0.000	0.000
214	A	220	LYS	1	0.960	0.982	147.821	0.005	0.005	0.000	0.000	0.000	0.000
215	A	221	ALA	0	-0.011	-0.024	149.832	0.000	0.000	0.000	0.000	0.000	0.000
216	A	222	LEU	0	-0.010	0.000	146.328	0.000	0.000	0.000	0.000	0.000	0.000
217	A	223	GLY	0	0.011	0.005	149.535	0.000	0.000	0.000	0.000	0.000	0.000
218	A	224	THR	0	-0.007	-0.012	145.831	0.000	0.000	0.000	0.000	0.000	0.000
219	A	225	LEU	0	0.012	0.012	144.517	0.000	0.000	0.000	0.000	0.000	0.000
220	A	226	LYS	1	0.873	0.945	146.010	0.004	0.004	0.000	0.000	0.000	0.000
221	A	227	ILE	0	0.028	0.008	146.173	0.000	0.000	0.000	0.000	0.000	0.000
222	A	228	THR	0	-0.038	-0.040	147.024	0.000	0.000	0.000	0.000	0.000	0.000
223	A	229	HIS	0	-0.031	-0.024	147.268	0.000	0.000	0.000	0.000	0.000	0.000
224	A	230	GLU	-1	-0.975	-0.983	145.990	-0.004	-0.004	0.000	0.000	0.000	0.000
225	A	231	ASN	0	0.036	0.025	148.486	0.000	0.000	0.000	0.000	0.000	0.000
226	A	232	PRO	0	-0.016	0.002	146.579	0.000	0.000	0.000	0.000	0.000	0.000
227	A	233	SER	0	-0.020	-0.010	147.199	0.000	0.000	0.000	0.000	0.000	0.000
228	A	234	ILE	0	0.018	-0.001	149.661	0.000	0.000	0.000	0.000	0.000	0.000
229	A	235	GLY	0	-0.014	-0.007	152.037	0.000	0.000	0.000	0.000	0.000	0.000
230	A	236	ALA	0	-0.009	-0.014	154.876	0.000	0.000	0.000	0.000	0.000	0.000
231	A	237	ASP	-1	-0.806	-0.885	157.390	-0.003	-0.003	0.000	0.000	0.000	0.000
232	A	238	TYR	0	-0.009	-0.001	149.166	0.000	0.000	0.000	0.000	0.000	0.000
233	A	239	ASP	-1	-0.836	-0.912	152.142	-0.003	-0.003	0.000	0.000	0.000	0.000
234	A	240	LYS	1	0.831	0.904	153.784	0.003	0.003	0.000	0.000	0.000	0.000
235	A	241	ASN	0	-0.034	-0.014	154.756	0.000	0.000	0.000	0.000	0.000	0.000
236	A	242	ALA	0	-0.030	-0.002	151.521	0.000	0.000	0.000	0.000	0.000	0.000
237	A	243	ALA	0	0.021	-0.007	152.091	0.000	0.000	0.000	0.000	0.000	0.000
238	A	244	ALA	0	-0.042	-0.012	150.817	0.000	0.000	0.000	0.000	0.000	0.000
239	A	245	LEU	0	-0.013	-0.014	149.905	0.000	0.000	0.000	0.000	0.000	0.000
240	A	246	SER	0	0.005	0.006	150.734	0.000	0.000	0.000	0.000	0.000	0.000
241	A	247	ILE	0	-0.035	-0.028	151.002	0.000	0.000	0.000	0.000	0.000	0.000
242	A	248	ASP	-1	-0.863	-0.925	151.656	-0.003	-0.003	0.000	0.000	0.000	0.000
243	A	249	ILE	0	-0.070	-0.028	152.500	0.000	0.000	0.000	0.000	0.000	0.000
244	A	250	VAL	0	0.039	0.030	150.293	0.000	0.000	0.000	0.000	0.000	0.000
245	A	251	LYS	1	0.831	0.930	152.694	0.003	0.003	0.000	0.000	0.000	0.000
246	A	252	LYS	1	1.019	1.013	145.836	0.004	0.004	0.000	0.000	0.000	0.000
247	A	253	THR	0	0.065	0.008	147.324	0.000	0.000	0.000	0.000	0.000	0.000
248	A	254	ASN	0	-0.047	-0.024	149.743	0.000	0.000	0.000	0.000	0.000	0.000
249	A	255	GLY	0	0.035	0.037	152.537	0.000	0.000	0.000	0.000	0.000	0.000
250	A	256	ALA	0	0.013	-0.009	154.069	0.000	0.000	0.000	0.000	0.000	0.000
251	A	257	GLY	0	-0.011	-0.014	156.601	0.000	0.000	0.000	0.000	0.000	0.000
252	A	258	THR	0	-0.006	-0.022	154.997	0.000	0.000	0.000	0.000	0.000	0.000
253	A	259	ALA	0	0.034	0.017	157.426	0.000	0.000	0.000	0.000	0.000	0.000
254	A	260	ALA	0	-0.017	0.017	154.654	0.000	0.000	0.000	0.000	0.000	0.000
255	A	261	GLN	0	0.033	0.007	156.626	0.000	0.000	0.000	0.000	0.000	0.000
256	A	262	GLY	0	0.047	0.023	156.045	0.000	0.000	0.000	0.000	0.000	0.000
257	A	263	ILE	0	-0.025	-0.019	155.341	0.000	0.000	0.000	0.000	0.000	0.000
258	A	264	TYR	0	0.001	0.010	155.564	0.000	0.000	0.000	0.000	0.000	0.000
259	A	265	ILE	0	-0.003	-0.004	155.846	0.000	0.000	0.000	0.000	0.000	0.000
260	A	266	ASN	0	0.009	-0.001	156.706	0.000	0.000	0.000	0.000	0.000	0.000
261	A	267	SER	0	-0.009	-0.008	156.722	0.000	0.000	0.000	0.000	0.000	0.000
262	A	268	THR	0	0.007	-0.001	154.492	0.000	0.000	0.000	0.000	0.000	0.000
263	A	269	SER	0	-0.001	-0.002	155.815	0.000	0.000	0.000	0.000	0.000	0.000
264	A	270	GLY	0	0.011	0.031	157.769	0.000	0.000	0.000	0.000	0.000	0.000
265	A	271	THR	0	-0.023	-0.016	158.572	0.000	0.000	0.000	0.000	0.000	0.000
266	A	272	THR	0	0.046	0.013	160.442	0.000	0.000	0.000	0.000	0.000	0.000
267	A	273	GLY	0	-0.005	0.005	160.445	0.000	0.000	0.000	0.000	0.000	0.000
268	A	274	LYS	1	0.802	0.898	161.516	0.003	0.003	0.000	0.000	0.000	0.000
269	A	275	LEU	0	0.023	0.028	160.349	0.000	0.000	0.000	0.000	0.000	0.000
270	A	276	LEU	0	0.027	0.023	159.811	0.000	0.000	0.000	0.000	0.000	0.000
271	A	277	ARG	1	0.837	0.886	160.336	0.004	0.004	0.000	0.000	0.000	0.000
272	A	278	ILE	0	0.037	0.028	160.131	0.000	0.000	0.000	0.000	0.000	0.000
273	A	279	ARG	1	0.845	0.899	159.757	0.003	0.003	0.000	0.000	0.000	0.000
274	A	280	ASN	0	0.048	0.024	160.804	0.000	0.000	0.000	0.000	0.000	0.000
275	A	281	LEU	0	0.055	0.028	159.608	0.000	0.000	0.000	0.000	0.000	0.000
276	A	282	SER	0	-0.029	-0.018	158.361	0.000	0.000	0.000	0.000	0.000	0.000
277	A	283	ASP	-1	-0.749	-0.833	160.926	-0.003	-0.003	0.000	0.000	0.000	0.000
278	A	284	ASP	-1	-0.807	-0.886	164.226	-0.003	-0.003	0.000	0.000	0.000	0.000
279	A	285	LYS	1	0.892	0.940	165.007	0.003	0.003	0.000	0.000	0.000	0.000
280	A	286	PHE	0	0.065	0.020	165.251	0.000	0.000	0.000	0.000	0.000	0.000
281	A	287	TYR	0	-0.011	-0.022	164.984	0.000	0.000	0.000	0.000	0.000	0.000
282	A	288	VAL	0	0.005	0.027	164.738	0.000	0.000	0.000	0.000	0.000	0.000
283	A	289	LYS	1	0.863	0.887	164.897	0.003	0.003	0.000	0.000	0.000	0.000
284	A	290	SER	0	-0.001	0.003	163.893	0.000	0.000	0.000	0.000	0.000	0.000
285	A	291	ASP	-1	-0.796	-0.876	165.367	-0.003	-0.003	0.000	0.000	0.000	0.000
286	A	292	GLY	0	-0.006	0.016	167.618	0.000	0.000	0.000	0.000	0.000	0.000
287	A	293	GLY	0	-0.017	-0.017	168.532	0.000	0.000	0.000	0.000	0.000	0.000
288	A	294	PHE	0	-0.036	-0.040	169.488	0.000	0.000	0.000	0.000	0.000	0.000
289	A	295	TYR	0	0.012	0.017	169.346	0.000	0.000	0.000	0.000	0.000	0.000
290	A	296	ALA	0	-0.022	-0.032	169.513	0.000	0.000	0.000	0.000	0.000	0.000
291	A	297	LYS	1	0.837	0.909	169.233	0.003	0.003	0.000	0.000	0.000	0.000
292	A	298	GLU	-1	-0.906	-0.929	171.622	-0.003	-0.003	0.000	0.000	0.000	0.000
293	A	299	THR	0	0.003	-0.005	173.946	0.000	0.000	0.000	0.000	0.000	0.000
294	A	300	SER	0	-0.039	-0.015	173.607	0.000	0.000	0.000	0.000	0.000	0.000
295	A	301	GLN	0	-0.042	-0.037	174.331	0.000	0.000	0.000	0.000	0.000	0.000
296	A	302	ILE	0	-0.037	-0.023	174.394	0.000	0.000	0.000	0.000	0.000	0.000
297	A	303	ASP	-1	-0.843	-0.879	174.638	-0.002	-0.002	0.000	0.000	0.000	0.000
298	A	304	GLY	0	-0.010	-0.030	177.095	0.000	0.000	0.000	0.000	0.000	0.000
299	A	305	ASN	0	-0.057	-0.021	178.896	0.000	0.000	0.000	0.000	0.000	0.000
300	A	306	LEU	0	0.055	0.024	177.218	0.000	0.000	0.000	0.000	0.000	0.000
301	A	307	LYS	1	0.916	0.961	179.108	0.003	0.003	0.000	0.000	0.000	0.000
302	A	308	LEU	0	0.015	0.003	179.509	0.000	0.000	0.000	0.000	0.000	0.000
303	A	309	LYS	1	0.953	0.968	180.213	0.003	0.003	0.000	0.000	0.000	0.000
304	A	310	ASP	-1	-0.811	-0.896	183.593	-0.003	-0.003	0.000	0.000	0.000	0.000
305	A	311	PRO	0	-0.038	0.012	186.174	0.000	0.000	0.000	0.000	0.000	0.000
306	A	312	THR	0	-0.067	-0.050	185.839	0.000	0.000	0.000	0.000	0.000	0.000
307	A	313	ALA	0	-0.004	0.005	185.229	0.000	0.000	0.000	0.000	0.000	0.000
308	A	314	ASN	0	0.007	-0.021	187.267	0.000	0.000	0.000	0.000	0.000	0.000
309	A	315	ASP	-1	-0.928	-0.951	182.445	-0.003	-0.003	0.000	0.000	0.000	0.000
310	A	316	HIS	0	0.012	0.021	182.462	0.000	0.000	0.000	0.000	0.000	0.000
311	A	317	ALA	0	0.007	0.009	183.097	0.000	0.000	0.000	0.000	0.000	0.000
312	A	318	ALA	0	0.042	0.016	184.959	0.000	0.000	0.000	0.000	0.000	0.000
313	A	319	THR	0	-0.018	-0.030	185.807	0.000	0.000	0.000	0.000	0.000	0.000
314	A	320	LYS	1	0.855	0.897	188.029	0.002	0.002	0.000	0.000	0.000	0.000
315	A	321	ALA	0	0.034	0.016	190.028	0.000	0.000	0.000	0.000	0.000	0.000
316	A	322	TYR	0	-0.002	0.005	190.900	0.000	0.000	0.000	0.000	0.000	0.000
317	A	323	VAL	0	0.058	0.023	191.770	0.000	0.000	0.000	0.000	0.000	0.000
318	A	324	ASP	-1	-0.810	-0.890	194.138	-0.002	-0.002	0.000	0.000	0.000	0.000
319	A	325	LYS	1	0.923	0.957	193.343	0.002	0.002	0.000	0.000	0.000	0.000
320	A	326	ALA	0	0.085	0.052	196.930	0.000	0.000	0.000	0.000	0.000	0.000
321	A	327	ILE	0	0.004	0.004	198.136	0.000	0.000	0.000	0.000	0.000	0.000
322	A	328	SER	0	-0.052	-0.032	200.094	0.000	0.000	0.000	0.000	0.000	0.000
323	A	329	GLU	-1	-0.941	-0.979	199.853	-0.002	-0.002	0.000	0.000	0.000	0.000
324	A	330	LEU	0	0.017	0.014	202.741	0.000	0.000	0.000	0.000	0.000	0.000
325	A	331	LYS	1	0.957	0.980	204.478	0.002	0.002	0.000	0.000	0.000	0.000
326	A	332	LYS	1	0.881	0.929	202.699	0.002	0.002	0.000	0.000	0.000	0.000
327	A	333	LEU	0	0.021	0.035	206.551	0.000	0.000	0.000	0.000	0.000	0.000
328	A	334	ILE	0	0.012	-0.013	207.684	0.000	0.000	0.000	0.000	0.000	0.000
329	A	335	LEU	0	-0.087	-0.022	210.437	0.000	0.000	0.000	0.000	0.000	0.000
330	A	336	LYS	1	0.941	0.971	212.575	0.002	0.002	0.000	0.000	0.000	0.000
331	A	337	LYS	1	0.888	0.949	214.297	0.002	0.002	0.000	0.000	0.000	0.000
332	A	338	HIS	0	0.073	0.036	216.107	0.000	0.000	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:7:LEU)